5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid

C6H8N2O3S — CID 20614639

IUPAC5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2CNC(=O)N21
InChIInChI=1S/C6H8N2O3S/c9-5(10)3-2-12-4-1-7-6(11)8(3)4/h3-4H,1-2H2,(H,7,11)(H,9,10)
InChIKeyUDIIPSVVEJTANG-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.46
Rot. Bonds1

About 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid

5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 20614639) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID20614639
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2CNC(=O)N21
InChIInChI=1S/C6H8N2O3S/c9-5(10)3-2-12-4-1-7-6(11)8(3)4/h3-4H,1-2H2,(H,7,11)(H,9,10)
InChIKeyUDIIPSVVEJTANG-UHFFFAOYSA-N
XLogP-0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-Hydroxypenillic acid
CID 6451507
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-4-methylsulfanyl-butyric acid
CID 2893841
(2R)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 1601494
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7079177
(2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 25766944
8-Hydroxypenicillin
CID 11010717
(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
CID 21677139
6-Amino-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 45089606
ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
CID 131197975
1,3,5,6,7,7a-Hexahydroimidazo[1,5-c][1,3]thiazole-7-carboxylic acid
CID 175438345
2,3,5,6,7,7a-Hexahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
CID 176167005
(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 6348304

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid (CID 20614639) is 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid is O=C(O)C1CSC2CNC(=O)N21.
What is the InChIKey of 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is UDIIPSVVEJTANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c9-5(10)3-2-12-4-1-7-6(11)8(3)4/h3-4H,1-2H2,(H,7,11)(H,9,10).
What are the key properties of 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid?
5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 188.21 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 20614639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).